tert-butyl-[[1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]amino]-oxidosulfanium

C13H16F5NO2S — CID 175901598

IUPACtert-butyl-[[1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])NC(c1ccc(OC(F)F)cc1)C(F)(F)F
InChIInChI=1S/C13H16F5NO2S/c1-12(2,3)22(20)19-10(13(16,17)18)8-4-6-9(7-5-8)21-11(14)15/h4-7,10-11,19H,1-3H3
InChIKeyLFDIAYAFZMOWIE-UHFFFAOYSA-N
MW345.33 g/mol
LogP3.94
Rot. Bonds5

About tert-butyl-[[1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]amino]-oxidosulfanium

tert-butyl-[[1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]amino]-oxidosulfanium (PubChem CID 175901598) has the molecular formula C13H16F5NO2S and a molecular weight of 345.33 g/mol. Its IUPAC name is tert-butyl-[[1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]amino]-oxidosulfanium
PubChem CID175901598
Molecular FormulaC13H16F5NO2S
Molecular Weight345.33 g/mol
Exact Mass345.08
IUPAC Nametert-butyl-[[1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])NC(c1ccc(OC(F)F)cc1)C(F)(F)F
InChIInChI=1S/C13H16F5NO2S/c1-12(2,3)22(20)19-10(13(16,17)18)8-4-6-9(7-5-8)21-11(14)15/h4-7,10-11,19H,1-3H3
InChIKeyLFDIAYAFZMOWIE-UHFFFAOYSA-N
XLogP3.94
TPSA44.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

3-[[1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122090370
tert-butyl-[1-[3-(difluoromethoxy)phenyl]but-3-enylamino]-oxidosulfanium
CID 175214625
1-[(1R)-1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine
CID 171179796
2,2,2-trifluoro-N-methyl-1-[4-[1-[4-[2,2,2-trifluoro-1-(methylamino)ethyl]phenoxy]propoxy]phenyl]ethanamine
CID 88586174
(1S)-N-tert-butylsulfanyl-1-[4-(difluoromethoxy)phenyl]ethanamine
CID 89207629
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 69247038
(2S,3S)-3-amino-3-[4-(difluoromethoxy)phenyl]-1,1,1-trifluoropropan-2-ol;hydrochloride
CID 171268477
1-[(1S)-1-[4-(difluoromethoxy)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171278260
1-(3,3-difluorobutyl)-4-(difluoromethoxy)benzene
CID 142625431
1-[4-(difluoromethoxy)phenyl]-N-methylpropan-1-amine
CID 43280106
1-[4-(difluoromethoxy)phenyl]-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 103778139
methyl (2R)-2-amino-2-[4-(difluoromethoxy)phenyl]acetate
CID 93311120

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]amino]-oxidosulfanium (CID 175901598) is tert-butyl-[[1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]amino]-oxidosulfanium is CC(C)(C)[S+]([O-])NC(c1ccc(OC(F)F)cc1)C(F)(F)F.
What is the InChIKey of tert-butyl-[[1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]amino]-oxidosulfanium?
The InChIKey is LFDIAYAFZMOWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F5NO2S/c1-12(2,3)22(20)19-10(13(16,17)18)8-4-6-9(7-5-8)21-11(14)15/h4-7,10-11,19H,1-3H3.
What are the key properties of tert-butyl-[[1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]amino]-oxidosulfanium?
tert-butyl-[[1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]amino]-oxidosulfanium has a molecular weight of 345.33 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]amino]-oxidosulfanium is sourced from PubChem (CID 175901598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).